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CHEMDIV-ZINC03661106

MMsINC code: MMs00915806

Type: Neutral
Formula: C22H26N2O4
SMILES:   O(C)c1cc(ccc1OC)C1N(C)C(=O)c2c(cccc2)C1C(=O)NC(C)C
InChI:   InChI=1/C22H26N2O4/c1-13(2)23-21(25)19-15-8-6-7-9-16(15)22(26)24(3)20(19)14-10-11-17(27-4)18(12-14)28-5/h6-13,19-20H,1-5H3,(H,23,25)/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=115.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -4.1791  SlogP: 3.2344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204772  Sterimol/B1: 4.73436  Sterimol/B2: 5.17095  Sterimol/B3: 5.78722
  Sterimol/B4: 6.50216  Sterimol/L: 16.2785 
 
 Surface and Volume Properties
  Accessible surface: 648.404  Positive charged surface: 483.479  Negative charged surface: 164.925  Volume: 374.125
  Hydrophobic surface: 543.227  Hydrophilic surface: 105.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.